LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 1 by 1 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.001 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 10 500 200 v_toteng mean stddev history 5

variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])"
fix 3 all halt 1000 v_conv == 1

thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv

thermo 100
run 10000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.484 | 3.484 | 3.484 Mbytes
   Step          Temp          Press          TotEng       f_2[1][1]      f_2[2][1]      f_2[1][5]      f_2[2][5]        v_conv    
         0   1000          -107410.22     -2884.9159      0              0              0              0              0            
       100   512.04214     -124.66263     -2928.6         0              0              0              0              0            
       200   479.34328     -136.26635     -2931.3905     -2928.6251      2.1584834      0              0              0            
       300   480.05298      128.92946     -2933.9233     -2928.6251      2.1584834      0              0              0            
       400   471.83641     -29.253334     -2936.8631     -2931.3742      3.3668783      0              0              0            
       500   456.96309     -274.69336     -2939.9081     -2931.3742      3.3668783      0              0              0            
       600   450.32413      14.606227     -2942.973      -2934.277       5.0681849      0              0              0            
       700   431.71192     -45.641261     -2946.006      -2934.277       5.0681849      0              0              0            
       800   436.4217       589.91981     -2948.8885     -2937.2386      6.823233       0              0              0            
       900   407.84688     -3728.1499     -2951.6643     -2937.2386      6.823233       0              0              0            
      1000   401.69178      6695.3653     -2954.2959     -2940.1463      8.4728269     -2928.6251      2.1584834      0            
      1100   370.87469     -2294.843      -2956.9413     -2940.1463      8.4728269     -2928.6251      2.1584834      0            
      1200   375.15562      704.6568      -2959.3841     -2942.9613      10.001542     -2931.3742      3.3668783      0            
      1300   371.09077     -493.04016     -2961.6803     -2942.9613      10.001542     -2931.3742      3.3668783      0            
      1400   365.88512      490.98174     -2963.8365     -2945.6475      11.378724     -2934.277       5.0681849      0            
      1500   358.42655     -218.94911     -2965.8652     -2945.6475      11.378724     -2934.277       5.0681849      0            
      1600   329.08402      56.411923     -2967.7662     -2948.1844      12.597017     -2937.2386      6.823233       0            
      1700   317.74207      1192.918      -2969.557      -2948.1844      12.597017     -2937.2386      6.823233       0            
      1800   331.98966     -2205.7213     -2971.1465     -2950.559       13.653575     -2940.1463      8.4728269      0            
      1900   330.96814      1401.3066     -2972.6923     -2950.559       13.653575     -2940.1463      8.4728269      0            
      2000   315.41816     -909.41909     -2974.0785     -2952.7764      14.568194     -2942.9613      10.001542      0            
      2100   320.4269       1226.2006     -2975.3676     -2952.7764      14.568194     -2942.9613      10.001542      0            
      2200   302.88235     -1238.8052     -2976.5099     -2954.8327      15.341787     -2945.6475      11.378724      0            
      2300   300.4349       2667.202      -2977.5329     -2954.8327      15.341787     -2945.6475      11.378724      0            
      2400   292.94691     -5532.1854     -2978.3724     -2956.7266      15.978754     -2948.1844      12.597017      0            
      2500   286.12064      4647.3841     -2979.2217     -2956.7266      15.978754     -2948.1844      12.597017      0            
      2600   290.74305     -1950.526      -2979.9142     -2958.4592      16.485773     -2950.559       13.653575      0            
      2700   281.51347      937.60472     -2980.4808     -2958.4592      16.485773     -2950.559       13.653575      0            
      2800   279.71836     -801.62498     -2980.8899     -2960.032       16.869365     -2952.7764      14.568194      0            
      2900   277.41241      609.21495     -2981.1721     -2960.032       16.869365     -2952.7764      14.568194      0            
      3000   281.31161     -760.27203     -2981.3003     -2961.4399      17.128547     -2954.8327      15.341787      0            
      3100   284.72904      315.53038     -2981.297      -2961.4399      17.128547     -2954.8327      15.341787      0            
      3200   278.39445      516.25074     -2981.1224     -2962.6768      17.263037     -2956.7266      15.978754      0            
      3300   294.46998     -655.06212     -2980.8266     -2962.6768      17.263037     -2956.7266      15.978754      0            
      3400   290.04647      788.30424     -2980.3963     -2963.7417      17.280979     -2958.4592      16.485773      0            
      3500   283.218       -844.33188     -2979.8504     -2963.7417      17.280979     -2958.4592      16.485773      0            
      3600   288.76031      1339.2734     -2979.2382     -2964.6345      17.192698     -2960.032       16.869365      0            
      3700   289.44519     -3015.7161     -2978.5394     -2964.6345      17.192698     -2960.032       16.869365      0            
      3800   309.04206      5579.3265     -2977.8282     -2965.3649      17.01845      -2961.4399      17.128547      0            
      3900   309.34588     -4255.5213     -2977.1281     -2965.3649      17.01845      -2961.4399      17.128547      0            
      4000   305.79444      2358.1383     -2976.5251     -2965.9537      16.784519     -2962.6768      17.263037      0            
      4100   309.12957     -1401.6484     -2975.9173     -2965.9537      16.784519     -2962.6768      17.263037      0            
      4200   309.41928      1180.4111     -2975.3857     -2966.4277      16.516135     -2963.7417      17.280979      0            
      4300   299.88949     -1549.6591     -2974.927      -2966.4277      16.516135     -2963.7417      17.280979      0            
      4400   319.09918      1937.7006     -2974.5598     -2966.8138      16.232551     -2964.6345      17.192698      0            
      4500   326.48719     -1489.2073     -2974.311      -2966.8138      16.232551     -2964.6345      17.192698      0            
      4600   310.93392      37.586899     -2974.1959     -2967.1394      15.948448     -2965.3649      17.01845       0            
      4700   314.28994      317.12347     -2974.1763     -2967.1394      15.948448     -2965.3649      17.01845       0            
      4800   309.88756     -698.72705     -2974.2892     -2967.4334      15.675606     -2965.9537      16.784519      0            
      4900   309.53444      962.42921     -2974.5261     -2967.4334      15.675606     -2965.9537      16.784519      0            
      5000   316.06666     -1869.3275     -2974.8492     -2967.7182      15.421633     -2966.4277      16.516135      0            
      5100   304.82485      4042.6797     -2975.2715     -2967.7182      15.421633     -2966.4277      16.516135      0            
      5200   307.75342     -5058.4814     -2975.7195     -2969.5853      13.236776     -2966.8138      16.232551      0            
      5300   298.83511      3096.4566     -2976.3329     -2969.5853      13.236776     -2966.8138      16.232551      0            
      5400   296.85413     -1929.1654     -2976.8797     -2971.2747      11.121537     -2967.1394      15.948448      0            
      5500   295.88343      1449.3005     -2977.4488     -2971.2747      11.121537     -2967.1394      15.948448      0            
      5600   305.59328     -1504.0321     -2977.9573     -2972.77        9.1579616     -2967.4334      15.675606      0            
      5700   293.40683      2579.0134     -2978.4364     -2972.77        9.1579616     -2967.4334      15.675606      0            
      5800   297.93644     -2742.705      -2978.8276     -2974.0625      7.4101102     -2967.7182      15.421633      0            
      5900   290.39408      1189.4042     -2979.2224     -2974.0625      7.4101102     -2967.7182      15.421633      0            
      6000   293.73148     -232.54292     -2979.503      -2975.1594      5.8959922     -2969.5853      13.236776      0            
      6100   292.04933     -168.30971     -2979.6898     -2975.1594      5.8959922     -2969.5853      13.236776      0            
      6200   299.23747      839.17828     -2979.7883     -2976.0647      4.6378408     -2971.2747      11.121537      0            
      6300   294.92201     -1597.9426     -2979.7975     -2976.0647      4.6378408     -2971.2747      11.121537      0            
      6400   291.7185       3411.2916     -2979.6978     -2976.7848      3.643826      -2972.77        9.1579616      0            
      6500   285.34227     -4280.7968     -2979.4874     -2976.7848      3.643826      -2972.77        9.1579616      0            
      6600   295.53838      2138.7496     -2979.2799     -2977.3265      2.9178925     -2974.0625      7.4101102      0            
      6700   288.54718     -1818.7662     -2978.9379     -2977.3265      2.9178925     -2974.0625      7.4101102      0            
      6800   290.41342      2175.3559     -2978.543      -2977.7009      2.4532223     -2975.1594      5.8959922      0            
      6900   296.34456     -4782.08       -2978.0362     -2977.7009      2.4532223     -2975.1594      5.8959922      0            
      7000   303.74314      5905.219      -2977.577      -2977.9137      2.2279716     -2976.0647      4.6378408      0            
      7100   303.90284     -3291.7627     -2977.1308     -2977.9137      2.2279716     -2976.0647      4.6378408      0            
      7200   296.13966      2209.574      -2976.7001     -2977.9829      2.1708943     -2976.7848      3.643826       0            
      7300   295.79694     -1609.1898     -2976.2816     -2977.9829      2.1708943     -2976.7848      3.643826       0            
      7400   306.53289      988.50902     -2975.8992     -2977.931       2.1935882     -2977.3265      2.9178925      0            
      7500   303.89992     -631.22838     -2975.5597     -2977.931       2.1935882     -2977.3265      2.9178925      0            
      7600   303.83684     -348.48744     -2975.3074     -2977.7831      2.2226664     -2977.7009      2.4532223      0            
      7700   309.67313      1350.9414     -2975.1279     -2977.7831      2.2226664     -2977.7009      2.4532223      0            
      7800   309.74314     -1182.8905     -2975.0174     -2977.5683      2.2106484     -2977.9137      2.2279716      0            
      7900   309.42429      999.08033     -2975.0089     -2977.5683      2.2106484     -2977.9137      2.2279716      0            
      8000   315.51872     -1337.8894     -2975.0791     -2977.3233      2.1379295     -2977.9829      2.1708943      0            
      8100   314.80533      2392.3424     -2975.25       -2977.3233      2.1379295     -2977.9829      2.1708943      0            
      8200   303.80236     -3224.5976     -2975.4744     -2977.0851      2.0176342     -2977.931       2.1935882      0            
      8300   295.0505       3296.6912     -2975.8196     -2977.0851      2.0176342     -2977.931       2.1935882      0            
      8400   302.4154      -3314.5096     -2976.1586     -2976.8877      1.883051      -2977.7831      2.2226664      1            
      8500   300.95491      2971.1291     -2976.5859     -2976.8877      1.883051      -2977.7831      2.2226664      1            
      8600   301.68919     -2297.6673     -2976.9953     -2976.7596      1.785401      -2977.5683      2.2106484      1            
      8700   291.21002      1477.5703     -2977.4323     -2976.7596      1.785401      -2977.5683      2.2106484      1            
      8800   305.87126     -1085.459      -2977.8247     -2976.7169      1.7541517     -2977.3233      2.1379295      1            
      8900   296.17567      777.95805     -2978.2081     -2976.7169      1.7541517     -2977.3233      2.1379295      1            
Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310)
      9000   295.71917     -425.00708     -2978.5264     -2976.7595      1.7755885     -2977.0851      2.0176342      1            
Loop time of 42.1758 on 1 procs for 9000 steps with 864 atoms

Performance: 36.874 ns/day, 0.651 hours/ns, 213.393 timesteps/s, 184.371 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.126     | 41.126     | 41.126     |   0.0 | 97.51
Neigh   | 0.0078787  | 0.0078787  | 0.0078787  |   0.0 |  0.02
Comm    | 0.26508    | 0.26508    | 0.26508    |   0.0 |  0.63
Output  | 0.0096224  | 0.0096224  | 0.0096224  |   0.0 |  0.02
Modify  | 0.65597    | 0.65597    | 0.65597    |   0.0 |  1.56
Other   |            | 0.1108     |            |       |  0.26

Nlocal:            864 ave         864 max         864 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3767 ave        3767 max        3767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          96746 ave       96746 max       96746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96746
Ave neighs/atom = 111.97454
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:42
